4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid

C21H20N4O3 — CID 175292150

IUPAC4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(Nc3ccc(C4COCCN4)cc3)n2)cc1
InChIInChI=1S/C21H20N4O3/c26-20(27)16-3-1-14(2-4-16)18-9-10-23-21(25-18)24-17-7-5-15(6-8-17)19-13-28-12-11-22-19/h1-10,19,22H,11-13H2,(H,26,27)(H,23,24,25)
InChIKeyNTINYJVOOAIKGI-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.25
Rot. Bonds5

About 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid

4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid (PubChem CID 175292150) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid
PubChem CID175292150
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(Nc3ccc(C4COCCN4)cc3)n2)cc1
InChIInChI=1S/C21H20N4O3/c26-20(27)16-3-1-14(2-4-16)18-9-10-23-21(25-18)24-17-7-5-15(6-8-17)19-13-28-12-11-22-19/h1-10,19,22H,11-13H2,(H,26,27)(H,23,24,25)
InChIKeyNTINYJVOOAIKGI-UHFFFAOYSA-N
XLogP3.25
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-morpholin-3-ylbenzoic acid
CID 83439810
4-[(4-pyrazin-2-ylpyrimidin-2-yl)amino]benzoic acid
CID 68850820
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58716722
2-cyclopropyl-1-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]ethanone
CID 157060692
4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid;tritium monohydride
CID 159314126
4-(2-anilinopyrimidin-4-yl)-N-phenylbenzamide
CID 10090314
N-[4-[2-(3-bromo-4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide;4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzoic acid
CID 161408755
N'-ethyl-4-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]benzohydrazide
CID 178034949
4-[(4-pyridin-4-ylpyrimidin-2-yl)amino]benzamide
CID 69235477
N-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]benzamide
CID 58716978
N-(aminomethyl)-4-[2-[4-(morpholin-4-ylmethyl)anilino]pyrimidin-4-yl]benzamide
CID 70864464
2-cyano-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 25060146

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid (CID 175292150) is 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid is O=C(O)c1ccc(-c2ccnc(Nc3ccc(C4COCCN4)cc3)n2)cc1.
What is the InChIKey of 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid?
The InChIKey is NTINYJVOOAIKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-20(27)16-3-1-14(2-4-16)18-9-10-23-21(25-18)24-17-7-5-15(6-8-17)19-13-28-12-11-22-19/h1-10,19,22H,11-13H2,(H,26,27)(H,23,24,25).
What are the key properties of 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid?
4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid has a molecular weight of 376.42 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-morpholin-3-ylanilino)pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 175292150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).